GENERAL INFO

Title: 000202600
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121214
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 10 I 3 N 1 O 4
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -814.153231523 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0662 -0.7938 -1.1929 1.7860

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.5621 -156.4234 -154.5391 -8.3681 9.0574 -2.4324

JOB |

Energies

Energy Value Units
SCF Done: -814.153161796 Eh
Zero-point correction 0.194862 Eh
Thermal correction to Energy 0.215655 Eh
Thermal correction to Enthalpy 0.216599 Eh
Thermal correction to Gibbs Free Energy 0.137636 Eh
Sum of electronic and zero-point Energies -813.958300 Eh
Sum of electronic and thermal Energies -813.937507 Eh
Sum of electronic and thermal Enthalpies -813.936562 Eh
Sum of electronic and thermal Free Energies -814.015526 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3828 0.0622 1.1281 1.7857

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.7744 -149.9169 -156.9310 14.6081 0.7974 0.0931

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